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Ti4AlRh

Alexandria ALEX

Alex-ID: agm005773742 · Space group: C2/m (#12)

Basic Information

Formula
Ti4AlRh
Alex-ID
agm005773742
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.86
ų
Cell a
4.4356
Å
Cell b
5.2269
Å
Cell c
5.3494
Å
α angle
62.51
°
β angle
65.51
°
γ angle
64.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4AlRh
Ti
4.00 · 66.7%
Al
1.00 · 16.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-0.3666
eV/atom
Corrected total energy
-44.8763
eV
Raw total energy
-44.8763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0515
eV
DOS at Fermi level
7.5170
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

ABC4_1206_spg12

Decomposition

Ti8Al15Rh7 Ti3Al Ti2Rh

Computed at

2023-07-27 03:24:40.299885

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005773742).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005773742
data_agm005773742
_cell_length_a     4.43555
_cell_length_b     5.22689
_cell_length_c     5.34939
_cell_angle_alpha  62.51421
_cell_angle_beta   65.50684
_cell_angle_gamma  64.89352
_cell_volume       95.86220
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.65481 0.01167 0.67872 1.00000
  Ti2 Ti 0.34519 0.98833 0.32128 1.00000
  Ti3 Ti 0.69577 0.45153 0.15693 1.00000
  Ti4 Ti 0.30423 0.54847 0.84307 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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